5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-chloro-1,2-dihydropyridin-2-one

• ChemBase ID: 476939
• Molecular Formular: C19H15ClN4O4
• Molecular Mass: 398.7998
• Monoisotopic Mass: 398.07818266
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(c(=O)[nH]c2)Cl)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H15ClN4O4/c20-13-5-11(7-21-18(13)25)19(26)24-4-3-14-12(8-24)17(23-22-14)10-1-2-15-16(6-10)28-9-27-15/h1-2,5-7H,3-4,8-9H2,(H,21,25)(H,22,23)
• InChIKey: JESSSBYUTRTZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-chloro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-chloro-1H-pyridin-2-one
• Synonyms: 5-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-3-chloropyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242586
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1691027
• LogD (pH = 7.4): 1.1637795
• Log P: 1.1692654
• Molar Refractivity: 102.58 cm^3
• Polarizability: 39.4839 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.52
• Polar Surface Area: 100.31 Å^2
• Rotatable Bonds: 2